Computational studies of aromatic substitution and gas-surface reactions - Sharma, Nishant; Lourderaj, U. (Bhubaneswar: NISER, 2021)
A thesis submitted to the board of studies in chemical sciences in partial fulfillment of requirements for the degree of Doctor of Philosophy of Homi Bhaba National Institute
Keywords: KINETIC ENERGY; GAS-SURFACE INTERACTION; GIBBS FREE ENNERGY; BORN- OPPENHEIMER (BO) APPROXIMATION; ELECTRON- ELECTRON REPULSION; PAULI EXCLUSION PPRINCIPLE; DENSITY FUNCTIONAL THEORY (DFT); EQUATIONS OF MOTION (EOM); ELECTROPHILIC AROMATIC SUBSTITUTION; CYCLOPENTADIENYL (Cp) RINGS